4'-브로모아세트아닐리드
4'-브로모아세트아닐리드 · 4-BROMOACETANILIDE · P-BROMOACETANILIDE · Bromoacetanilide · 4-BROMOACETOANILIDE · 4-Bromoacetanilide, 98% PS · Asepsin · usafdo-40
식별자 및 물리적 특성
| CAS No. | 103-88-8 |
|---|---|
| 분자식 | C8H8BrNO |
| 평균 분자량 | 214.06 g/mol |
| 단동위원소 질량 | 212.97892598 g/mol |
| SMILES | CC(=O)Nc1ccc(Br)cc1 |
| InChIKey | MSLICLMCQYQNPK-UHFFFAOYSA-N |
| PubChem CID | 7683 |
| ChEMBL | CHEMBL59019 |
| EC No. | 203-154-9 |
| DTXSID | DTXSID6059283 |
| 현지명 | 4'-브로모아세트아닐리드 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 29.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 141 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP(분배 계수) | 2.14 |
| 녹는점 | 165-169 °C(lit.) |
| 끓는 점 | 353.4°C (estimate) |
| 밀도 | 1.72 |
| 굴절률 | 1.6120 (estimate) |
| 저장 조건 | Store below +30°C. |
| 용해도 | 알코올: 적당히 용해됨 |
| 물리적 상태 | 결정질 분말 또는 결정 |
| pKa(산도 계수) | 14.25±0.70(Predicted) |
| 색상 | 흰색에서 베이지색 또는 밝은 회색 |
| 용해도 | 불용성 |
| Merck | 14,1399 |
| BRN | 2208091 |
| 안정성 | 안정적인. 강한 산화제와 호환되지 않습니다. |
| InChI | 1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11) |
| InChIKey | MSLICLMCQYQNPK-UHFFFAOYSA-N |
| SMILES | CC(=O)Nc1ccc(Br)cc1 |
| NIST | Acetamide, N-(4-bromophenyl)-(103-88-8) |
| EPA | Acetamide, N-(4-bromophenyl)- (103-88-8) |
화학적 성질
4'-Bromoacetanilide is a white to light beige crystalline solid with a melting point of 168°C and a relative density of 1.717. It is soluble in benzene, chloroform, and ethyl acetate, slightly soluble in alcohol and hot water, and insoluble in cold water. This compound can be prepared by brominating acetanilide and is commonly used as an intermediate in organic synthesis.
안전 및 규제
| GHS 분류 | WarningH315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Acetamide, N-(4-bromophenyl)-Acetamide, N-(4-bromophenyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AD9625000 |
| 운송 번호(UN) | 2811 |
| 독성 | mouse,LD50,intraperitoneal,250mg/kg (250mg/kg),National Technical Information Service. Vol. AD277-689, |
| 관세 코드 | 29242998 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 포장분류 | III |
| 위험 등급 | 6.1(b) |
| 기존화학 물질 | KE-03702 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4'-Bromoacetanilide is used as an internal standard for phenylurea and the respective metabolic products in oysters. It has also been used as a reagent in the production of a new ligand to form a coordination compex between gadolinium(III) and T=titanium(IV) oxide. It was used in the synthesis of new ligand for anchoring Gd(III) chelates onto TiO2 surface.
제조 및 합성 방법
제조 방법
Preparation of 4'-Bromoacetanilide from Acetanilide. Principle: Aromatic compounds can be conveniently brominated by the use of brominating agent, which is normally a solution of bromine in acetic acid. Bromination of activated aromatic compounds usually give 2, 4, 6-tribromo derivatives while moderately activating group like anilide give preferably the para bromo product. Reaction: Procedure: Dissolve 0.5 g acetanilide in 0.6 ml glacial acetic acid and add 2.5 ml bromine solution in acetic acid (25% w/v). Shake the mixture for 1 h. After 1 h, pour the mixture on to crushed ice (20 g) with stirring. Filter the separated product and wash with cold water. Dry the product, record the practical yield and re-crystallize it. Re-crystallization: Dissolve the crude product in minimum amount of ethyl alcohol in a beaker by heating on a water bath. Filter the hot solution and cool the filtrate. The crystals of the product separate out. Filter, dry and record the melting point and TLC (using toluene as a solvent).